#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303136.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4303136
loop_
_publ_author_name
'Arpita Banerjee'
'Subhalakshmi Ganguly'
'Tanmay Chattopadhyay'
'Kazi Sabnam Banu'
'Amarendra Patra'
'Santanu Bhattacharya'
'Ennio Zangrando'
'Debasis Das'
_publ_section_title
;
Metal-Assisted Oxazolidine/Oxazine Ring Formation in Dinuclear Zinc(II)
Complexes: Synthesis, Structural Aspects, and Bioactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8695
_journal_page_last               8702
_journal_paper_doi               10.1021/ic900643h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H30 N6 O4 S2 Zn2'
_chemical_formula_sum            'C28 H30 N6 O4 S2 Zn2'
_chemical_formula_weight         709.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.513(4)
_cell_length_b                   9.849(3)
_cell_length_c                   20.199(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3279.6(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37105
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.8153
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                2863
_reflns_number_total             6166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900643h_si_003_1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4303136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16621(3) 0.05899(6) 0.27995(3) 0.0613(2) Uani 1 1 d . . .
O1 O 0.28723(16) 0.0276(3) 0.30928(15) 0.0621(9) Uani 1 1 d . . .
O2 O -0.03727(19) 0.0380(4) 0.13947(17) 0.0818(11) Uani 1 1 d . . .
N1 N 0.1379(2) -0.0996(4) 0.3368(2) 0.0673(11) Uani 1 1 d . . .
N2 N 0.0460(2) 0.0215(4) 0.23452(19) 0.0602(10) Uani 1 1 d . . .
C1 C 0.3187(3) -0.0504(5) 0.3586(2) 0.0583(12) Uani 1 1 d . . .
C2 C 0.4020(3) -0.0492(5) 0.3754(2) 0.0620(12) Uani 1 1 d . . .
C3 C 0.4343(3) -0.1219(6) 0.4294(3) 0.0722(14) Uani 1 1 d . . .
H3 H 0.4895 -0.1158 0.4408 0.087 Uiso 1 1 calc R . .
C4 C 0.3852(3) -0.2046(5) 0.4673(3) 0.0719(14) Uani 1 1 d . . .
C5 C 0.4202(3) -0.2835(6) 0.5262(3) 0.0890(17) Uani 1 1 d . . .
H5A H 0.3831 -0.2808 0.5611 0.133 Uiso 1 1 calc R . .
H5B H 0.4710 -0.2438 0.5416 0.133 Uiso 1 1 calc R . .
H5C H 0.4288 -0.3760 0.5135 0.133 Uiso 1 1 calc R . .
C6 C 0.3036(3) -0.2113(5) 0.4476(3) 0.0712(14) Uani 1 1 d . . .
H6 H 0.2704 -0.2678 0.4711 0.085 Uiso 1 1 calc R . .
C7 C 0.2684(3) -0.1373(5) 0.3941(2) 0.0643(13) Uani 1 1 d . . .
C8 C 0.1832(3) -0.1621(5) 0.3799(3) 0.0689(14) Uani 1 1 d . . .
H8 H 0.1592 -0.2296 0.4044 0.083 Uiso 1 1 calc R . .
C9 C 0.0465(3) 0.0448(5) 0.1620(2) 0.0663(13) Uani 1 1 d . . .
H9 H 0.0655 0.1377 0.1549 0.080 Uiso 1 1 calc R . .
C10 C 0.0521(3) -0.1440(6) 0.3252(3) 0.0757(15) Uani 1 1 d . . .
H10A H 0.0174 -0.0921 0.3528 0.091 Uiso 1 1 calc R . .
H10B H 0.0470 -0.2394 0.3362 0.091 Uiso 1 1 calc R . .
C11 C 0.0276(3) -0.1210(5) 0.2526(2) 0.0702(14) Uani 1 1 d . . .
H11A H 0.0571 -0.1829 0.2254 0.084 Uiso 1 1 calc R . .
H11B H -0.0299 -0.1385 0.2446 0.084 Uiso 1 1 calc R . .
C12 C -0.0221(3) 0.1116(5) 0.2518(3) 0.0740(15) Uani 1 1 d . . .
H12A H -0.0037 0.2043 0.2588 0.089 Uiso 1 1 calc R . .
H12B H -0.0470 0.0798 0.2913 0.089 Uiso 1 1 calc R . .
C13 C -0.0811(3) 0.1005(6) 0.1902(3) 0.0942(19) Uani 1 1 d . . .
H13A H -0.1278 0.0458 0.2000 0.113 Uiso 1 1 calc R . .
H13B H -0.0999 0.1899 0.1762 0.113 Uiso 1 1 calc R . .
N5 N 0.1556(3) 0.2428(5) 0.3142(3) 0.0817(13) Uani 1 1 d . . .
C14 C 0.1466(3) 0.3346(6) 0.3481(3) 0.0781(16) Uani 1 1 d . . .
S1 S 0.13171(15) 0.4632(2) 0.39535(10) 0.1490(9) Uani 1 1 d . . .
Zn2 Zn 0.71093(3) 0.75551(6) 0.17866(3) 0.05904(19) Uani 1 1 d . . .
N3 N 0.6386(2) 0.5989(4) 0.15050(19) 0.0626(11) Uani 1 1 d . . .
N4 N 0.7618(2) 0.7163(4) 0.08314(18) 0.0593(10) Uani 1 1 d . . .
O3 O 0.67829(17) 0.7235(3) 0.27539(14) 0.0601(8) Uani 1 1 d . . .
O4 O 0.87661(19) 0.7371(3) 0.02466(16) 0.0747(10) Uani 1 1 d . . .
C21 C 0.6181(3) 0.6480(5) 0.2961(2) 0.0578(12) Uani 1 1 d . . .
C22 C 0.5989(3) 0.6532(5) 0.3638(2) 0.0609(13) Uani 1 1 d . . .
C23 C 0.5322(3) 0.5862(5) 0.3846(2) 0.0641(13) Uani 1 1 d . . .
H23 H 0.5212 0.5904 0.4292 0.077 Uiso 1 1 calc R . .
C24 C 0.4798(3) 0.5114(5) 0.3411(3) 0.0654(13) Uani 1 1 d . . .
C25 C 0.4035(3) 0.4512(5) 0.3652(3) 0.0806(16) Uani 1 1 d . . .
H25A H 0.3649 0.5222 0.3718 0.121 Uiso 1 1 calc R . .
H25B H 0.4155 0.4047 0.4063 0.121 Uiso 1 1 calc R . .
H25C H 0.3811 0.3881 0.3328 0.121 Uiso 1 1 calc R . .
C26 C 0.5010(3) 0.5002(5) 0.2765(3) 0.0662(14) Uani 1 1 d . . .
H26 H 0.4687 0.4472 0.2474 0.079 Uiso 1 1 calc R . .
C27 C 0.5694(3) 0.5652(5) 0.2522(2) 0.0576(12) Uani 1 1 d . . .
C28 C 0.5861(3) 0.5391(5) 0.1843(2) 0.0643(13) Uani 1 1 d . . .
H28 H 0.5555 0.4714 0.1627 0.077 Uiso 1 1 calc R . .
C29 C 0.8500(3) 0.7430(5) 0.0903(2) 0.0620(13) Uani 1 1 d . . .
H29 H 0.8572 0.8366 0.1060 0.074 Uiso 1 1 calc R . .
C30 C 0.6513(3) 0.5547(5) 0.0822(2) 0.0688(13) Uani 1 1 d . . .
H30A H 0.6183 0.6088 0.0509 0.083 Uiso 1 1 calc R . .
H30B H 0.6359 0.4602 0.0765 0.083 Uiso 1 1 calc R . .
C31 C 0.7394(3) 0.5725(5) 0.0702(2) 0.0644(13) Uani 1 1 d . . .
H31A H 0.7720 0.5134 0.0995 0.077 Uiso 1 1 calc R . .
H31B H 0.7492 0.5489 0.0248 0.077 Uiso 1 1 calc R . .
C32 C 0.7394(3) 0.8029(5) 0.0252(2) 0.0701(14) Uani 1 1 d . . .
H32A H 0.7272 0.8946 0.0390 0.084 Uiso 1 1 calc R . .
H32B H 0.6925 0.7663 0.0000 0.084 Uiso 1 1 calc R . .
C33 C 0.8135(3) 0.8010(6) -0.0155(3) 0.0924(18) Uani 1 1 d . . .
H33A H 0.8025 0.7503 -0.0562 0.111 Uiso 1 1 calc R . .
H33B H 0.8290 0.8927 -0.0268 0.111 Uiso 1 1 calc R . .
N6 N 0.6862(3) 0.9479(5) 0.1675(2) 0.0830(13) Uani 1 1 d . . .
C34 C 0.6858(4) 1.0549(8) 0.1515(4) 0.120(3) Uani 1 1 d . . .
S2 S 0.6890(2) 1.2149(3) 0.1317(3) 0.276(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N1 119.35(19) . . ?
N5 Zn1 O1 120.32(18) . 2 ?
N1 Zn1 O1 120.19(15) . 2 ?
N5 Zn1 O1 98.18(15) . . ?
N1 Zn1 O1 88.45(14) . . ?
O1 Zn1 O1 79.77(14) 2 . ?
N5 Zn1 N2 102.07(16) . . ?
N1 Zn1 N2 82.64(16) . . ?
O1 Zn1 N2 89.01(13) 2 . ?
O1 Zn1 N2 159.72(14) . . ?
N5 Zn1 Zn1 103.93(13) . 2 ?
N1 Zn1 Zn1 117.90(12) . 2 ?
O1 Zn1 Zn1 41.83(8) 2 2 ?
O1 Zn1 Zn1 40.58(8) . 2 ?
N2 Zn1 Zn1 130.83(10) . 2 ?
C1 O1 Zn1 126.8(3) . 2 ?
C1 O1 Zn1 128.6(3) . . ?
Zn1 O1 Zn1 97.59(13) 2 . ?
C13 O2 C9 105.8(4) . . ?
C8 N1 C10 118.8(4) . . ?
C8 N1 Zn1 128.3(3) . . ?
C10 N1 Zn1 112.9(3) . . ?
C9 N2 C11 113.7(4) . . ?
C9 N2 C12 100.8(4) . . ?
C11 N2 C12 109.7(4) . . ?
C9 N2 Zn1 109.5(3) . . ?
C11 N2 Zn1 104.6(3) . . ?
C12 N2 Zn1 118.9(3) . . ?
O1 C1 C2 120.7(4) . . ?
O1 C1 C7 120.6(4) . . ?
C2 C1 C7 118.7(4) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 C9 121.0(4) . 2 ?
C1 C2 C9 117.6(4) . 2 ?
C2 C3 C4 121.3(5) . . ?
C6 C4 C3 117.0(5) . . ?
C6 C4 C5 121.7(5) . . ?
C3 C4 C5 121.4(5) . . ?
C4 C6 C7 123.4(5) . . ?
C6 C7 C1 118.3(4) . . ?
C6 C7 C8 114.9(5) . . ?
C1 C7 C8 126.7(4) . . ?
N1 C8 C7 125.6(5) . . ?
O2 C9 N2 104.2(4) . . ?
O2 C9 C2 112.2(4) . 2 ?
N2 C9 C2 116.1(4) . 2 ?
N1 C10 C11 107.9(4) . . ?
N2 C11 C10 109.4(4) . . ?
N2 C12 C13 102.6(4) . . ?
O2 C13 C12 106.7(4) . . ?
C14 N5 Zn1 163.7(5) . . ?
N5 C14 S1 178.7(5) . . ?
N6 Zn2 N3 126.56(18) . . ?
N6 Zn2 O3 112.43(17) . 2_655 ?
N3 Zn2 O3 121.01(14) . 2_655 ?
N6 Zn2 O3 101.04(16) . . ?
N3 Zn2 O3 88.14(14) . . ?
O3 Zn2 O3 79.77(13) 2_655 . ?
N6 Zn2 N4 99.16(17) . . ?
N3 Zn2 N4 82.37(16) . . ?
O3 Zn2 N4 89.64(12) 2_655 . ?
O3 Zn2 N4 159.55(13) . . ?
N6 Zn2 Zn2 100.43(15) . 2_655 ?
N3 Zn2 Zn2 118.21(11) . 2_655 ?
O3 Zn2 Zn2 41.90(9) 2_655 2_655 ?
O3 Zn2 Zn2 40.60(8) . 2_655 ?
N4 Zn2 Zn2 131.54(9) . 2_655 ?
C28 N3 C30 120.1(4) . . ?
C28 N3 Zn2 127.7(3) . . ?
C30 N3 Zn2 112.1(3) . . ?
C29 N4 C32 100.1(3) . . ?
C29 N4 C31 115.0(3) . . ?
C32 N4 C31 111.3(4) . . ?
C29 N4 Zn2 108.0(3) . . ?
C32 N4 Zn2 120.4(3) . . ?
C31 N4 Zn2 102.7(3) . . ?
C21 O3 Zn2 127.9(3) . 2_655 ?
C21 O3 Zn2 128.3(3) . . ?
Zn2 O3 Zn2 97.50(12) 2_655 . ?
C29 O4 C33 104.9(3) . . ?
O3 C21 C27 122.2(4) . . ?
O3 C21 C22 119.6(4) . . ?
C27 C21 C22 118.1(4) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 C29 121.8(4) . 2_655 ?
C21 C22 C29 117.7(4) . 2_655 ?
C22 C23 C24 122.6(5) . . ?
C26 C24 C23 117.0(4) . . ?
C26 C24 C25 122.7(5) . . ?
C23 C24 C25 120.3(5) . . ?
C24 C26 C27 123.1(5) . . ?
C26 C27 C21 118.6(4) . . ?
C26 C27 C28 116.9(4) . . ?
C21 C27 C28 124.4(4) . . ?
N3 C28 C27 127.0(5) . . ?
O4 C29 N4 104.9(4) . . ?
O4 C29 C22 110.9(4) . 2_655 ?
N4 C29 C22 118.1(4) . 2_655 ?
N3 C30 C31 108.0(4) . . ?
N4 C31 C30 108.6(4) . . ?
N4 C32 C33 104.4(4) . . ?
O4 C33 C32 106.4(4) . . ?
C34 N6 Zn2 164.0(5) . . ?
N6 C34 S2 176.5(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 1.950(5) . ?
Zn1 N1 2.010(4) . ?
Zn1 O1 2.024(3) 2 ?
Zn1 O1 2.075(3) . ?
Zn1 N2 2.170(4) . ?
Zn1 Zn1 3.0835(13) 2 ?
O1 C1 1.339(5) . ?
O1 Zn1 2.024(3) 2 ?
O2 C13 1.428(6) . ?
O2 C9 1.433(5) . ?
N1 C8 1.274(6) . ?
N1 C10 1.487(5) . ?
N2 C9 1.484(6) . ?
N2 C11 1.486(6) . ?
N2 C12 1.489(6) . ?
C1 C2 1.397(6) . ?
C1 C7 1.416(6) . ?
C2 C3 1.385(6) . ?
C2 C9 1.492(6) 2 ?
C3 C4 1.407(7) . ?
C4 C6 1.384(6) . ?
C4 C5 1.508(7) . ?
C6 C7 1.402(6) . ?
C7 C8 1.440(6) . ?
C9 C2 1.492(6) 2 ?
C10 C11 1.515(6) . ?
C12 C13 1.541(7) . ?
N5 C14 1.148(6) . ?
C14 S1 1.613(6) . ?
Zn2 N6 1.948(5) . ?
Zn2 N3 2.013(4) . ?
Zn2 O3 2.028(3) 2_655 ?
Zn2 O3 2.081(3) . ?
Zn2 N4 2.183(4) . ?
Zn2 Zn2 3.0891(13) 2_655 ?
N3 C28 1.277(5) . ?
N3 C30 1.473(5) . ?
N4 C29 1.477(5) . ?
N4 C32 1.479(6) . ?
N4 C31 1.483(5) . ?
O3 C21 1.328(5) . ?
O3 Zn2 2.028(3) 2_655 ?
O4 C29 1.423(5) . ?
O4 C33 1.430(6) . ?
C21 C27 1.420(6) . ?
C21 C22 1.424(6) . ?
C22 C23 1.369(6) . ?
C22 C29 1.504(6) 2_655 ?
C23 C24 1.405(6) . ?
C24 C26 1.376(6) . ?
C24 C25 1.499(6) . ?
C26 C27 1.411(6) . ?
C27 C28 1.437(6) . ?
C29 C22 1.504(6) 2_655 ?
C30 C31 1.498(6) . ?
C32 C33 1.513(6) . ?
N6 C34 1.103(7) . ?
C34 S2 1.627(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Zn1 O1 C1 106.4(4) . . . . ?
N1 Zn1 O1 C1 -13.0(4) . . . . ?
O1 Zn1 O1 C1 -134.1(3) 2 . . . ?
N2 Zn1 O1 C1 -76.7(5) . . . . ?
Zn1 Zn1 O1 C1 -151.7(4) 2 . . . ?
N5 Zn1 O1 Zn1 -101.89(18) . . . 2 ?
N1 Zn1 O1 Zn1 138.68(16) . . . 2 ?
O1 Zn1 O1 Zn1 17.61(18) 2 . . 2 ?
N2 Zn1 O1 Zn1 75.0(4) . . . 2 ?
N5 Zn1 N1 C8 -87.0(5) . . . . ?
O1 Zn1 N1 C8 88.8(5) 2 . . . ?
O1 Zn1 N1 C8 11.5(4) . . . . ?
N2 Zn1 N1 C8 173.3(5) . . . . ?
Zn1 Zn1 N1 C8 40.6(5) 2 . . . ?
N5 Zn1 N1 C10 92.4(4) . . . . ?
O1 Zn1 N1 C10 -91.9(3) 2 . . . ?
O1 Zn1 N1 C10 -169.1(3) . . . . ?
N2 Zn1 N1 C10 -7.3(3) . . . . ?
Zn1 Zn1 N1 C10 -140.0(3) 2 . . . ?
N5 Zn1 N2 C9 98.9(3) . . . . ?
N1 Zn1 N2 C9 -142.6(3) . . . . ?
O1 Zn1 N2 C9 -21.9(3) 2 . . . ?
O1 Zn1 N2 C9 -77.9(5) . . . . ?
Zn1 Zn1 N2 C9 -21.8(4) 2 . . . ?
N5 Zn1 N2 C11 -138.9(3) . . . . ?
N1 Zn1 N2 C11 -20.4(3) . . . . ?
O1 Zn1 N2 C11 100.3(3) 2 . . . ?
O1 Zn1 N2 C11 44.3(5) . . . . ?
Zn1 Zn1 N2 C11 100.4(3) 2 . . . ?
N5 Zn1 N2 C12 -16.1(4) . . . . ?
N1 Zn1 N2 C12 102.5(4) . . . . ?
O1 Zn1 N2 C12 -136.9(4) 2 . . . ?
O1 Zn1 N2 C12 167.1(3) . . . . ?
Zn1 Zn1 N2 C12 -136.8(3) 2 . . . ?
Zn1 O1 C1 C2 42.2(6) 2 . . . ?
Zn1 O1 C1 C2 -173.8(3) . . . . ?
Zn1 O1 C1 C7 -136.8(4) 2 . . . ?
Zn1 O1 C1 C7 7.3(6) . . . . ?
O1 C1 C2 C3 175.2(4) . . . . ?
C7 C1 C2 C3 -5.8(7) . . . . ?
O1 C1 C2 C9 2.0(7) . . . 2 ?
C7 C1 C2 C9 -179.1(5) . . . 2 ?
C1 C2 C3 C4 3.2(8) . . . . ?
C9 C2 C3 C4 176.2(5) 2 . . . ?
C2 C3 C4 C6 0.8(8) . . . . ?
C2 C3 C4 C5 -179.8(5) . . . . ?
C3 C4 C6 C7 -2.1(8) . . . . ?
C5 C4 C6 C7 178.5(5) . . . . ?
C4 C6 C7 C1 -0.5(8) . . . . ?
C4 C6 C7 C8 177.8(5) . . . . ?
O1 C1 C7 C6 -176.6(4) . . . . ?
C2 C1 C7 C6 4.4(7) . . . . ?
O1 C1 C7 C8 5.4(8) . . . . ?
C2 C1 C7 C8 -173.6(5) . . . . ?
C10 N1 C8 C7 175.9(5) . . . . ?
Zn1 N1 C8 C7 -4.7(8) . . . . ?
C6 C7 C8 N1 174.9(5) . . . . ?
C1 C7 C8 N1 -7.1(9) . . . . ?
C13 O2 C9 N2 37.4(5) . . . . ?
C13 O2 C9 C2 163.8(4) . . . 2 ?
C11 N2 C9 O2 72.1(4) . . . . ?
C12 N2 C9 O2 -45.2(4) . . . . ?
Zn1 N2 C9 O2 -171.3(3) . . . . ?
C11 N2 C9 C2 -51.8(5) . . . 2 ?
C12 N2 C9 C2 -169.1(4) . . . 2 ?
Zn1 N2 C9 C2 64.8(5) . . . 2 ?
C8 N1 C10 C11 -147.0(5) . . . . ?
Zn1 N1 C10 C11 33.5(5) . . . . ?
C9 N2 C11 C10 163.6(4) . . . . ?
C12 N2 C11 C10 -84.4(5) . . . . ?
Zn1 N2 C11 C10 44.2(4) . . . . ?
N1 C10 C11 N2 -52.4(5) . . . . ?
C9 N2 C12 C13 34.6(5) . . . . ?
C11 N2 C12 C13 -85.6(5) . . . . ?
Zn1 N2 C12 C13 154.2(3) . . . . ?
C9 O2 C13 C12 -14.4(6) . . . . ?
N2 C12 C13 O2 -13.4(6) . . . . ?
N1 Zn1 N5 C14 9.8(16) . . . . ?
O1 Zn1 N5 C14 -166.0(15) 2 . . . ?
O1 Zn1 N5 C14 -83.1(15) . . . . ?
N2 Zn1 N5 C14 98.0(15) . . . . ?
Zn1 Zn1 N5 C14 -124.1(15) 2 . . . ?
Zn1 N5 C14 S1 -85(26) . . . . ?
N6 Zn2 N3 C28 -90.1(4) . . . . ?
O3 Zn2 N3 C28 89.2(4) 2_655 . . . ?
O3 Zn2 N3 C28 12.3(4) . . . . ?
N4 Zn2 N3 C28 174.1(4) . . . . ?
Zn2 Zn2 N3 C28 40.7(4) 2_655 . . . ?
N6 Zn2 N3 C30 89.6(3) . . . . ?
O3 Zn2 N3 C30 -91.1(3) 2_655 . . . ?
O3 Zn2 N3 C30 -168.0(3) . . . . ?
N4 Zn2 N3 C30 -6.1(3) . . . . ?
Zn2 Zn2 N3 C30 -139.6(3) 2_655 . . . ?
N6 Zn2 N4 C29 89.3(3) . . . . ?
N3 Zn2 N4 C29 -144.8(3) . . . . ?
O3 Zn2 N4 C29 -23.4(3) 2_655 . . . ?
O3 Zn2 N4 C29 -81.7(5) . . . . ?
Zn2 Zn2 N4 C29 -23.6(3) 2_655 . . . ?
N6 Zn2 N4 C32 -24.6(4) . . . . ?
N3 Zn2 N4 C32 101.3(4) . . . . ?
O3 Zn2 N4 C32 -137.3(3) 2_655 . . . ?
O3 Zn2 N4 C32 164.4(3) . . . . ?
Zn2 Zn2 N4 C32 -137.4(3) 2_655 . . . ?
N6 Zn2 N4 C31 -148.9(3) . . . . ?
N3 Zn2 N4 C31 -22.9(3) . . . . ?
O3 Zn2 N4 C31 98.4(3) 2_655 . . . ?
O3 Zn2 N4 C31 40.1(5) . . . . ?
Zn2 Zn2 N4 C31 98.3(2) 2_655 . . . ?
N6 Zn2 O3 C21 113.5(4) . . . . ?
N3 Zn2 O3 C21 -13.5(3) . . . . ?
O3 Zn2 O3 C21 -135.4(3) 2_655 . . . ?
N4 Zn2 O3 C21 -75.6(5) . . . . ?
Zn2 Zn2 O3 C21 -153.3(4) 2_655 . . . ?
N6 Zn2 O3 Zn2 -93.20(17) . . . 2_655 ?
N3 Zn2 O3 Zn2 139.87(14) . . . 2_655 ?
O3 Zn2 O3 Zn2 17.89(17) 2_655 . . 2_655 ?
N4 Zn2 O3 Zn2 77.7(4) . . . 2_655 ?
Zn2 O3 C21 C27 -140.0(4) 2_655 . . . ?
Zn2 O3 C21 C27 5.6(6) . . . . ?
Zn2 O3 C21 C22 42.6(6) 2_655 . . . ?
Zn2 O3 C21 C22 -171.7(3) . . . . ?
O3 C21 C22 C23 173.7(4) . . . . ?
C27 C21 C22 C23 -3.8(7) . . . . ?
O3 C21 C22 C29 -1.6(6) . . . 2_655 ?
C27 C21 C22 C29 -179.0(4) . . . 2_655 ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C29 C22 C23 C24 174.4(5) 2_655 . . . ?
C22 C23 C24 C26 4.2(7) . . . . ?
C22 C23 C24 C25 -174.2(4) . . . . ?
C23 C24 C26 C27 -3.3(7) . . . . ?
C25 C24 C26 C27 175.0(4) . . . . ?
C24 C26 C27 C21 -1.0(7) . . . . ?
C24 C26 C27 C28 177.2(5) . . . . ?
O3 C21 C27 C26 -172.8(4) . . . . ?
C22 C21 C27 C26 4.5(6) . . . . ?
O3 C21 C27 C28 9.2(7) . . . . ?
C22 C21 C27 C28 -173.5(4) . . . . ?
C30 N3 C28 C27 176.7(4) . . . . ?
Zn2 N3 C28 C27 -3.6(7) . . . . ?
C26 C27 C28 N3 171.3(4) . . . . ?
C21 C27 C28 N3 -10.7(8) . . . . ?
C33 O4 C29 N4 39.0(5) . . . . ?
C33 O4 C29 C22 167.6(4) . . . 2_655 ?
C32 N4 C29 O4 -44.1(4) . . . . ?
C31 N4 C29 O4 75.2(4) . . . . ?
Zn2 N4 C29 O4 -170.8(3) . . . . ?
C32 N4 C29 C22 -168.2(4) . . . 2_655 ?
C31 N4 C29 C22 -48.9(6) . . . 2_655 ?
Zn2 N4 C29 C22 65.0(5) . . . 2_655 ?
C28 N3 C30 C31 -145.7(4) . . . . ?
Zn2 N3 C30 C31 34.5(5) . . . . ?
C29 N4 C31 C30 165.0(4) . . . . ?
C32 N4 C31 C30 -82.1(5) . . . . ?
Zn2 N4 C31 C30 48.0(4) . . . . ?
N3 C30 C31 N4 -56.5(5) . . . . ?
C29 N4 C32 C33 31.7(5) . . . . ?
C31 N4 C32 C33 -90.2(5) . . . . ?
Zn2 N4 C32 C33 149.7(4) . . . . ?
C29 O4 C33 C32 -17.7(6) . . . . ?
N4 C32 C33 O4 -9.7(6) . . . . ?
N3 Zn2 N6 C34 -112(2) . . . . ?
O3 Zn2 N6 C34 69(2) 2_655 . . . ?
O3 Zn2 N6 C34 152(2) . . . . ?
N4 Zn2 N6 C34 -25(2) . . . . ?
Zn2 Zn2 N6 C34 111(2) 2_655 . . . ?
Zn2 N6 C34 S2 -93(11) . . . . ?
